source: src/builder_init.cpp@ 748fc7

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 748fc7 was 748fc7, checked in by Frederik Heber <heber@…>, 10 years ago

libMolecuilder is now a shared library.

  • linking error Vector::IsZero(double) with molecuilder(gui), related to libMolecuilderShapes was the root cause for this change. Again, it was not deducible why this error occured:
  • probably (me tired of these obfuscated linker errors ...) faulted because libMolecuilder is convenience lib while libMolecuilderUI and ..QtUI are shared and deps did not get passed along properly (by libtool) (e.g. ldd showed libMolecuilderShapes prior to libLinearAlgebra, containing said function Vector::IsZero(double), but I cannot influence this ordering and it should not even matter (dynamic linking).)
  • some cleanup in builder_init.cpp (no more loading of BondGraph from file named "\n".
  • TESTFIX: libMolecuilder.so added to all unittests, required for e.g. World::purgeInstance() ... and sometimes added libMolecuilderUI.so because libMolecuilder pulled them in due to static entities ... sigh.
  • removed all src object files from unittest .._SOURCES. This caused distclean faults "thanks" to new subdir-objects (automake).
  • Property mode set to 100644
File size: 4.8 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * builder_init.cpp
25 *
26 * Created on: Dec 15, 2010
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35// boost::python uses placement new which is incompatible with MemDebug.
36#ifdef HAVE_PYTHON
37#include "Python/PythonScripting.hpp"
38#endif
39
40#include "CodePatterns/MemDebug.hpp"
41
42#include <boost/filesystem.hpp>
43#include <fstream>
44#include <iomanip>
45#include <iostream>
46#include <iterator>
47#include <string>
48
49#include "Actions/ActionExceptions.hpp"
50
51#include "builder_init.hpp"
52#include "cleanUp.hpp"
53
54#include "CodePatterns/Log.hpp"
55
56//#include "Graph/BondGraph.hpp"
57
58#include "UIElements/UIFactory.hpp"
59#include "UIElements/CommandLineUI/CommandLineParser.hpp"
60#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
61#ifdef USE_GUI_QT
62#include "UIElements/Qt4/QtUIFactory.hpp"
63#endif
64#include "UIElements/TextUI/TextUIFactory.hpp"
65#include "UIElements/MainWindow.hpp"
66
67#include "version.h"
68
69#include <boost/filesystem.hpp>
70
71/** Print some initial information output the program.
72 *
73 */
74void ProgramHeader()
75{
76 // print version check and copyright notice
77 cout << MOLECUILDERVERSION << endl;
78 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
79 cout << "`molecuilder --warranty'." << endl;
80 cout << "MoleCuilder - to create and alter molecular systems." << endl;
81 cout << "Copyright (C) 2008-2012 University Bonn. All rights reserved." << endl;
82 cout << "Copyright (C) 2013 Frederik Heber. All rights reserved." << endl;
83 cout << "This is free software, and you are welcome to redistribute it under" << endl;
84 cout << "certain conditions; type `molecuilder --help-redistribute' for details" << endl;
85 cout << endl;
86}
87
88/** General stuff to intialize before UI.
89 *
90 */
91void initGeneral()
92{
93 // while we are non interactive, we want to abort from asserts
94 ASSERT_DO(Assert::Abort);
95 ASSERT_HOOK(dumpMemory);
96
97 ProgramHeader();
98
99 setVerbosity(1);
100
101 // from this moment on, we need to be sure to deeinitialize in the correct order
102 // this is handled by the cleanup function
103 atexit(cleanUp);
104}
105
106/** Initialize specific UIFactory.
107 *
108 * @param argc argument count
109 * @param argv argument array
110 */
111void initUI(int argc, char **argv)
112{
113 //std::string BondGraphFileName("\n");
114 // Parse command line options and if present create respective UI
115 // construct bond graph
116 //if (boost::filesystem::exists(BondGraphFileName)) {
117 // std::ifstream input(BondGraphFileName.c_str());
118 // if ((input.good()) && (World::getInstance().getBondGraph()->LoadBondLengthTable(input))) {
119 // LOG(0, "Bond length table loaded successfully.");
120 // } else {
121 // ELOG(1, "Bond length table loading failed.");
122 // }
123 // input.close();
124 //}
125
126 // if we have python, autoexecute a molecuilder script in current folder
127#ifdef HAVE_PYTHON
128 const std::string pythonfilename_string("./molecuilder.py");
129 executePythonScript(pythonfilename_string);
130#endif
131
132 // handle remaining arguments by CommandLineParser
133 if (argc>1) {
134 LOG(0, "Setting UI to CommandLine.");
135 CommandLineParser::getInstance().InitializeCommandArguments();
136 CommandLineParser::getInstance().Run(argc,argv);
137 UIFactory::registerFactory(new CommandLineUIFactory::description());
138 UIFactory::makeUserInterface("CommandLine");
139 } else {
140 // In the interactive mode, we can leave the user the choice in case of error
141 ASSERT_DO(Assert::Ask);
142 #ifdef USE_GUI_QT
143 LOG(0, "Setting UI to Qt4.");
144 UIFactory::registerFactory(new QtUIFactory::description());
145 UIFactory::makeUserInterface("Qt4");
146 #else
147 LOG(0, "Setting UI to Text.");
148 cout << MOLECUILDERVERSION << endl;
149 UIFactory::registerFactory(new TextUIFactory::description());
150 UIFactory::makeUserInterface("Text");
151 #endif
152 }
153}
154
155/** Create MainWindow and displays.
156 * I.e. here all the Actions are parsed and done.
157 */
158void doUI()
159{
160 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
161 mainWindow->display();
162 delete mainWindow;
163}
164
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